4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C11H17F3N2O3 — CID 79525669

IUPAC4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)NCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)6-16-10(19)15-5-7-1-3-8(4-2-7)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19)
InChIKeyWMNRBCWWPBDAHQ-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.74
Rot. Bonds4

About 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79525669) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79525669
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)NCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)6-16-10(19)15-5-7-1-3-8(4-2-7)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19)
InChIKeyWMNRBCWWPBDAHQ-UHFFFAOYSA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 79525669) is 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)NCC(F)(F)F.
What is the InChIKey of 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WMNRBCWWPBDAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)6-16-10(19)15-5-7-1-3-8(4-2-7)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79525669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).